skip to main content
DOE PAGES title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Experimentally Verified Alcohol Adsorption Isotherms in Nanoporous Materials from Literature Meta-Analysis

Abstract

Systematic collection of replicate experimental data via literature meta-analysis is a powerful approach for assessing the reproducibility of physical properties data. In this paper, we use meta-analysis to examine the adsorption equilibrium of alcohols in porous materials using a collection of more than 500 alcohol isotherm measurements. We report consensus isotherms (after rejecting outliers) using experimentally measured replicates for 11 systems with methanol, ethanol, 1-propanol, or 2-methylpropan-1-ol adsorption as well as assess experimental reproducibility for another 50 systems with these adsorbates, 1- butanol or 2-phenylethan-1-ol. Our analysis indicates that ~20% of reported adsorption isotherms for alcohols are outliers, an observation that is similar to earlier analyses of CO2 adsorption experiments. We compare a variety of replicate experiments using metal–organic framework adsorbents with predictions from molecular simulations using generic force fields in order to examine the ability of these simulations to predict alcohol adsorption in these materials.

Authors:
 [1];  [1];  [1]; ORCiD logo [1]
  1. School of Chemical & Biomolecular Engineering, Georgia Institute of Technology, Atlanta, Georgia 30332, United States
Publication Date:
Research Org.:
Georgia Institute of Technology, Atlanta, GA (United States)
Sponsoring Org.:
USDOE Office of Energy Efficiency and Renewable Energy (EERE), Energy Efficiency Office. Advanced Manufacturing Office
OSTI Identifier:
1660305
Alternate Identifier(s):
OSTI ID: 1671289
Grant/Contract Number:  
EE0007888
Resource Type:
Published Article
Journal Name:
Journal of Chemical and Engineering Data
Additional Journal Information:
Journal Name: Journal of Chemical and Engineering Data Journal Volume: 65 Journal Issue: 10; Journal ID: ISSN 0021-9568
Publisher:
American Chemical Society
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; Alcohols; Isotherms; Adsorption; Metal organic frameworks; Materials

Citation Formats

Bingel, Lukas W., Chen, Andrew, Agrawal, Mayank, and Sholl, David S. Experimentally Verified Alcohol Adsorption Isotherms in Nanoporous Materials from Literature Meta-Analysis. United States: N. p., 2020. Web. https://doi.org/10.1021/acs.jced.0c00598.
Bingel, Lukas W., Chen, Andrew, Agrawal, Mayank, & Sholl, David S. Experimentally Verified Alcohol Adsorption Isotherms in Nanoporous Materials from Literature Meta-Analysis. United States. https://doi.org/10.1021/acs.jced.0c00598
Bingel, Lukas W., Chen, Andrew, Agrawal, Mayank, and Sholl, David S. Sun . "Experimentally Verified Alcohol Adsorption Isotherms in Nanoporous Materials from Literature Meta-Analysis". United States. https://doi.org/10.1021/acs.jced.0c00598.
@article{osti_1660305,
title = {Experimentally Verified Alcohol Adsorption Isotherms in Nanoporous Materials from Literature Meta-Analysis},
author = {Bingel, Lukas W. and Chen, Andrew and Agrawal, Mayank and Sholl, David S.},
abstractNote = {Systematic collection of replicate experimental data via literature meta-analysis is a powerful approach for assessing the reproducibility of physical properties data. In this paper, we use meta-analysis to examine the adsorption equilibrium of alcohols in porous materials using a collection of more than 500 alcohol isotherm measurements. We report consensus isotherms (after rejecting outliers) using experimentally measured replicates for 11 systems with methanol, ethanol, 1-propanol, or 2-methylpropan-1-ol adsorption as well as assess experimental reproducibility for another 50 systems with these adsorbates, 1- butanol or 2-phenylethan-1-ol. Our analysis indicates that ~20% of reported adsorption isotherms for alcohols are outliers, an observation that is similar to earlier analyses of CO2 adsorption experiments. We compare a variety of replicate experiments using metal–organic framework adsorbents with predictions from molecular simulations using generic force fields in order to examine the ability of these simulations to predict alcohol adsorption in these materials.},
doi = {10.1021/acs.jced.0c00598},
journal = {Journal of Chemical and Engineering Data},
number = 10,
volume = 65,
place = {United States},
year = {2020},
month = {9}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record
https://doi.org/10.1021/acs.jced.0c00598

Figures / Tables:

Table 1 Table 1: Independence Rating for Adsorption Isotherms

Save / Share: